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[ CAS No. 119-65-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 119-65-3
Chemical Structure| 119-65-3
Structure of 119-65-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 119-65-3 ]

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Product Details of [ 119-65-3 ]

CAS No. :119-65-3 MDL No. :MFCD00006898
Formula : C9H7N Boiling Point : -
Linear Structure Formula :- InChI Key :AWJUIBRHMBBTKR-UHFFFAOYSA-N
M.W : 129.16 Pubchem ID :8405
Synonyms :

Calculated chemistry of [ 119-65-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.74
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 2.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.263 mg/ml ; 0.00204 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 1.35 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0282 mg/ml ; 0.000218 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 119-65-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P273-P270-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P312+P330-P302+P352+P312-P405 UN#:2811
Hazard Statements:H311-H302-H315-H319-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 119-65-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 119-65-3 ]
  • Downstream synthetic route of [ 119-65-3 ]

[ 119-65-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 491-30-5 ]
  • [ 119-65-3 ]
  • [ 394-67-2 ]
Reference： [1] Patent: JP2018/70562, 2018, A,
[2] Patent: JP2018/70562, 2018, A,
[3] Patent: JP2018/70562, 2018, A,
[4] Patent: JP2018/70562, 2018, A,
  • 2
  • [ 119-65-3 ]
  • [ 1532-91-8 ]
YieldReaction ConditionsOperation in experiment
92% With [bis(acetoxy)iodo]benzene; chloroformic acid ethyl ester In 1,2-dichloro-ethane at 50℃; for 3 h; General procedure: To an 8 mL dram vial was added iodobenzene diacetate (0.6 mmol, 1.5 equiv), and heteroarene(0.4 mmol, 1 eq.), anhydrous dichloroethane (1 mL), then chloride source (5 equiv). The solutionwas allowed to stir (1000 rpm) at 50 °C for the indicated amount of time. After which the solutionwas washed with saturated sodium bicarbonate, followed by saturated sodium thiosulfate andconcentrated. The crude mixture was then purified by column chromatography.
Reference： [1] Chem, 2019, p. 417 - 428
  • 3
  • [ 119-65-3 ]
  • [ 7159-36-6 ]
Reference： [1] Patent: US2013/178457, 2013, A1,
[2] Patent: WO2013/5168, 2013, A2,
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